3-ethyl-N-({7-[2-(2-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 341939
• 分子式: C25H28FN5O2
• 平均质量: 449.5205232
• 单一同位素质量: 449.22270338
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCc1c2c(CN(C(=O)Cc3c(F)cccc3)CC2)cnc1C
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C25H28FN5O2/c1-4-19-12-23(30(3)29-19)25(33)28-14-21-16(2)27-13-18-15-31(10-9-20(18)21)24(32)11-17-7-5-6-8-22(17)26/h5-8,12-13H,4,9-11,14-15H2,1-3H3,(H,28,33)
• InChIKey: UHHNYEOFNJLXBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({7-[2-(2-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-({7-[2-(2-fluorophenyl)acetyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methylpyrazole-3-carboxamide
• 别名: 3-ethyl-N-({7-[(2-fluorophenyl)acetyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.407394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8798065
• LogD (pH = 7.4): 2.048047
• Log P: 2.0507216
• 摩尔折射率: 136.1414 cm^3
• 极化性: 46.595524 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.67
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5